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57412-59-6 molecular structure
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(2E)-3-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)prop-2-enoic acid

ChemBase ID: 163805
Molecular Formular: C7H6N2O4
Molecular Mass: 182.13354
Monoisotopic Mass: 182.03275668
SMILES and InChIs

SMILES:
c1(=O)[nH]c(=O)c(c[nH]1)/C=C/C(=O)O
Canonical SMILES:
OC(=O)/C=C/c1c[nH]c(=O)[nH]c1=O
InChI:
InChI=1S/C7H6N2O4/c10-5(11)2-1-4-3-8-7(13)9-6(4)12/h1-3H,(H,10,11)(H2,8,9,12,13)/b2-1+
InChIKey:
HFEXWXMEGUJTQB-OWOJBTEDSA-N

Cite this record

CBID:163805 http://www.chembase.cn/molecule-163805.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2E)-3-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)prop-2-enoic acid
IUPAC Traditional name
(2E)-3-(2,4-dioxo-1,3-dihydropyrimidin-5-yl)prop-2-enoic acid
Synonyms
(2E)-3-(1,2,3,4-Tetrahydro-2,4-dioxo-5-pyrimidinyl)-2-propenoic Acid
(E)-5-(2-Carboxvinyl)uracil
CAS Number
57412-59-6
PubChem SID
162257940
PubChem CID
869183

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC C183225 external link Add to cart
PubChem 869183 external link
Data Source Data ID Price
TRC
C183225 external link Add to cart Please log in.
Data Source Data ID
PubChem 869183 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.042932  H Acceptors
H Donor LogD (pH = 5.5) -2.3613596 
LogD (pH = 7.4) -4.029317  Log P -0.89302146 
Molar Refractivity 42.2871 cm3 Polarizability 15.553103 Å3
Polar Surface Area 95.5 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Apperance
Crystalline Solid expand Show data source
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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